2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H17ClN2O2S — CID 28868542

IUPAC2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-c1c(C)sc2nc(-c3ccccc3Cl)[nH]c(=O)c12
InChIInChI=1S/C21H17ClN2O2S/c1-11-8-9-16(26-3)14(10-11)17-12(2)27-21-18(17)20(25)23-19(24-21)13-6-4-5-7-15(13)22/h4-10H,1-3H3,(H,23,24,25)
InChIKeyRORRQDIKNIADQG-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.60
Rot. Bonds3

About 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868542) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868542
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-c1c(C)sc2nc(-c3ccccc3Cl)[nH]c(=O)c12
InChIInChI=1S/C21H17ClN2O2S/c1-11-8-9-16(26-3)14(10-11)17-12(2)27-21-18(17)20(25)23-19(24-21)13-6-4-5-7-15(13)22/h4-10H,1-3H3,(H,23,24,25)
InChIKeyRORRQDIKNIADQG-UHFFFAOYSA-N
XLogP5.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methoxy-5-methylphenyl)-6-methyl-2-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888740
5-(2-methoxy-5-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888892
2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890432
2-(2-chlorophenyl)-5-(4-fluorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868501
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868538
2-[[5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899562
5-(2-bromo-5-methylphenyl)-2-(4-chlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868599
5-(2-bromo-5-methylphenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890199
2-(2-chlorophenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28868511
5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888874
5-(2-bromo-5-methylphenyl)-6-methyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889155
5-(2-methoxy-5-methylphenyl)-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889030

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868542) is 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(C)cc1-c1c(C)sc2nc(-c3ccccc3Cl)[nH]c(=O)c12.
What is the InChIKey of 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RORRQDIKNIADQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-11-8-9-16(26-3)14(10-11)17-12(2)27-21-18(17)20(25)23-19(24-21)13-6-4-5-7-15(13)22/h4-10H,1-3H3,(H,23,24,25).
What are the key properties of 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 396.90 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).